This blog chronicles the research of the UsefulChem project in the Bradley lab at Drexel University. The main project currently involves the synthesis of novel anti-malarial compounds. The work is done under Open Notebook Science conditions with the actual detailed lab notebook located at usefulchem.wikispaces.com. More general comments posted here relate to Open Science, especially when associated with chemistry.

Saturday, June 07, 2008

Drexel eCrysals Repository

Since we are operating under Open Notebook Science conditions, all of our structures will be made immediately available. However, the system is designed to allow contributors to select an embargo date if desired. Anyone from the Drexel community is welcome to participate.

For example, the record for one of our anti-malarial compounds UC-150D can be shared through a simple URL: http://ecrystals.chemistry.drexel.edu/1. The 3D structure of the molecule is displayed in an interactive Jmol JAVA applet with links to all the relevant raw data files. The record can also be cited with a formal author list, making it convenient to acknowledge our crystallography collaborator (Matthias Zeller) and students who contributed.

Note that the crystal structure file for this compound is also available on its ChemSpider entry. In a world of Open Distributed Science, redundancy is information's best friend.

4 Comments:

JC, WOuld you please introduce me to your contact at eCrystals so that I can discuss connecting eCrystals via ChemSpider please...the usual way..index the chemical structures and point to the eCrystal records via URL. Thanks

We would be very interested in working with ChemSpider to formalise a link to harvest molecular structure and point to crystal structure in eCrystals. Please get in touch and we can move this along...Simon Coles (School of Chemistry, University of Southampton)